prosulfocarb_CONF76_gas

Title:	prosulfocarb_CONF76_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/366053
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C14H21NOS
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

38
prosulfocarb_CONF76_gas
S	-0.200527	-1.383042	-1.008775
O	-0.311221	1.138207	-1.792609
N	-2.153385	0.387866	-0.700529
C	-2.857144	1.649039	-0.881367
C	-2.809926	-0.659049	0.062549
C	-2.882060	2.541579	0.355356
C	-2.389930	-0.750927	1.526957
C	-0.908174	0.258810	-1.214877
C	-1.500978	2.907584	0.876582
C	-3.064740	-1.923622	2.222348
C	1.494768	-1.073976	-1.591123
C	2.420165	-0.651091	-0.490277
C	2.567747	0.692261	-0.156141
C	3.142565	-1.602235	0.222892
C	3.421162	1.071257	0.868577
C	3.996506	-1.224440	1.247578
C	4.137407	0.115716	1.574468
H	-3.881238	1.418772	-1.188434
H	-2.389443	2.180876	-1.707519
H	-2.659994	-1.626005	-0.427134
H	-3.884725	-0.471132	0.002929
H	-3.428446	3.449501	0.085377
H	-3.469459	2.070091	1.148427
H	-1.305702	-0.858759	1.588832
H	-2.642240	0.180003	2.039368
H	-1.574844	3.595885	1.718474
H	-0.953291	2.029604	1.220008
H	-0.899104	3.384249	0.103218
H	-2.787706	-2.871250	1.758145
H	-2.776691	-1.976983	3.271480
H	-4.152614	-1.842723	2.185236
H	1.816109	-2.020072	-2.027767
H	1.444515	-0.337377	-2.391172
H	2.009630	1.441589	-0.701524
H	3.038836	-2.651714	-0.026941
H	3.529436	2.119372	1.114981
H	4.554419	-1.977499	1.788626
H	4.804875	0.414000	2.372179

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C11	1.818977
S1	C8	1.799700
O2	C8	1.209738
N3	C4	1.455519
N3	C5	1.452365
N3	C8	1.353425
C4	H19	1.088174
C4	H18	1.093655
C4	C6	1.525363
C5	H20	1.094200
C5	H21	1.092731
C5	C7	1.526214
C6	H22	1.093503
C6	H23	1.093755
C6	C9	1.520863
C7	H25	1.092179
C7	H24	1.091332
C7	C10	1.521233
C9	H27	1.090299
C9	H26	1.089953
C9	H28	1.089749
C10	H29	1.090977
C10	H31	1.091509
C10	H30	1.089265
C11	C12	1.499017
C11	H32	1.090420
C11	H33	1.088661
C12	C14	1.391096
C12	C13	1.392129
C13	H34	1.081864
C13	C15	1.386363
C14	C16	1.386335
C14	H35	1.083782
C15	C17	1.387209
C15	H36	1.082120
C16	C17	1.386625
C16	H37	1.082173
C17	H38	1.082049

Total SCF energy

	Value	Units
Total Energy	-1074.40328475	Eh
Nuclear Repulsion	1365.60736607	Eh
Electronic Energy	-2440.01065082	Eh
One Electron Energy	-4179.29016484	Eh
Two Electron Energy	1739.27951402	Eh
Potential Energy	-2144.99091622	Eh
Kinetic Energy	1070.58763148	Eh
Virial Ratio	2.00356407
Dispersion correction	-0.017675682	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-14.65010	13.91710	-0.73300
y	5.26422	-5.47501	-0.21079
z	11.44507	-10.84471	0.60037
μ [Debye]			2.46719

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1074.40328475	Eh
Final Single Point Energy	-1074.42096043
Nuclear Repulsion	1365.60736607	Eh
Dispersion correction	-0.017675682	Eh

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